The CP2K project : input section MOLECULE

Section MOLECULE

Index of all sections. This section is located at __ROOT__%FORCE_EVAL%SUBSYS%TOPOLOGY%MOL_SET%MOLECULE.

Specify information about the connectivity of single molecules. This section can be repeated and can not be optional.

Subsections

None

Section keywords

Keyword descriptions

NMOL
NMOL {integer}
number of molecules
This optional keyword expects an integer. Default value: 1
CONN_FILE_NAME
CONN_FILE_NAME
Specifies the filename that contains the molecular connectivity.
This required keyword expects a string
variants: CONN_FILE
CONN_FILE_FORMAT
CONN_FILE_FORMAT (PSF|UPSF|MOL_SET|GENERATE|OFF|G87|G96|AMBER)
Ways to determine and generate a molecules. Default is to use GENERATE
This optional keyword expects a keyword. Default value: PSF
valid keywords:
  • PSF: Use a PSF file to determine the connectivity. (support standard CHARMM/XPLOR and EXT CHARMM)
  • UPSF: Read a PSF file in an unformatted way (useful for not so standard PSF).
  • MOL_SET: Use multiple PSF (for now...) files to generate the whole sytem.
  • GENERATE: Use a simple distance criteria. (Look at keyword BONDPARM)
  • OFF: Do not generate molecules. (Use for QS or ill defined systems)
  • G87: Use GROMOS G87 topology file.
  • G96: Use GROMOS G96 topology file.
  • AMBER: Use AMBER topology file for reading connectivity (compatible starting from AMBER V.7)
variants: CONNECTIVITY


Back to the CP2K homepage or the latest version of this manual